ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid

C33H44NO4P — CID 162781281

About ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid

ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid (PubChem CID 162781281) has the molecular formula C33H44NO4P and a molecular weight of 549.69 g/mol. Its IUPAC name is ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid
• PubChem CID: 162781281
• Molecular Formula: C33H44NO4P
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid
• SMILES: CCP(=O)(O)OCCCN1/C(=C/C=C/C2=C(CCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C33H44NO4P/c1-7-39(35,36)38-24-14-22-34-30-20-11-10-18-29(30)33(4,5)31(34)21-12-19-28-26(16-13-23-37-6)25-15-8-9-17-27(25)32(28,2)3/h8-12,15,17-21H,7,13-14,16,22-24H2,1-6H3,(H,35,36)/b19-12+,31-21+
• InChIKey: CMAOIGGKPCWJGD-TUYBDHHKSA-N
• XLogP: 8.01
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid?

The IUPAC name of ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid (CID 162781281) is ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid.

What is the SMILES notation for ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid?

The canonical SMILES for ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid is CCP(=O)(O)OCCCN1/C(=C/C=C/C2=C(CCCOC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid?

The InChIKey is CMAOIGGKPCWJGD-TUYBDHHKSA-N. The full InChI is InChI=1S/C33H44NO4P/c1-7-39(35,36)38-24-14-22-34-30-20-11-10-18-29(30)33(4,5)31(34)21-12-19-28-26(16-13-23-37-6)25-15-8-9-17-27(25)32(28,2)3/h8-12,15,17-21H,7,13-14,16,22-24H2,1-6H3,(H,35,36)/b19-12+,31-21+.

What are the key properties of ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid?

ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid has a molecular weight of 549.69 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[3-[(2E)-2-[(E)-3-[3-(3-methoxypropyl)-1,1-dimethylinden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propoxy]phosphinic acid is sourced from PubChem (CID 162781281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).